N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C18H18FN3O2S — CID 7629298

IUPACN-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H18FN3O2S/c1-3-11(2)21-15(23)8-22-10-20-17-16(18(22)24)14(9-25-17)12-4-6-13(19)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyIWEBDJWRTLCAOZ-NSHDSACASA-N
MW359.43 g/mol
LogP3.18
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7629298) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID7629298
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC NameN-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H18FN3O2S/c1-3-11(2)21-15(23)8-22-10-20-17-16(18(22)24)14(9-25-17)12-4-6-13(19)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyIWEBDJWRTLCAOZ-NSHDSACASA-N
XLogP3.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4809075
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
N-butan-2-yl-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410681
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26675629
N-(4-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824039
N-(3-chloro-4-methylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 29110315
N-[1-(4-fluorophenyl)ethyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 24565020
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
N-(2-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913818

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 7629298) is N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CC[C@H](C)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is IWEBDJWRTLCAOZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-3-11(2)21-15(23)8-22-10-20-17-16(18(22)24)14(9-25-17)12-4-6-13(19)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7629298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).